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Merge pull request #166 from sudarshanv01/make-default-solver
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Make numbers solver the default solver.
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sudarshanv01 authored Apr 13, 2024
2 parents 6851783 + 6cefa28 commit 72a6c59
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10 changes: 9 additions & 1 deletion README.md
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Expand Up @@ -45,4 +45,12 @@ following commands:
See the [documentation](http://catmap.readthedocs.org) for more details
and tutorials.

[![Analytics](https://suncat-analytics.appspot.com/UA-75027967-2/catmap/githubreadme)](https://github.com/igrigorik/ga-beacon)

## Cite
If you find CatMAP useful to your research, please cite:
> Medford, A. J., Shi, C., Hoffmann, M. J., Lausche, A. C., Fitzgibbon, S. R., Bligaard, T., & Nørskov, J. K. (2015). CatMAP: a software package for descriptor-based microkinetic mapping of catalytic trends. Catalysis Letters, 145, 794-807.
If you are using the current version of CatMAP, please also cite:
> Vijay, S., H. Heenen, H., Singh, A. R., Chan, K., & Voss, J. (2024). Number of sites‐based solver for determining coverages from steady‐state mean‐field micro‐kinetic models. Journal of Computational Chemistry, 45(9), 546-551.
which details the implementation of the numbers solver, the current default solver used by CatMAP for improved numerical stability. The behavior of previous catmap versions ( <=v0.3.2 ) can be reproduced via `use_numbers_solver = False`
2 changes: 1 addition & 1 deletion catmap/model.py
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Expand Up @@ -379,7 +379,7 @@ def load(self, setup_file): #
interaction_fitting_mode=None,
decimal_precision = 75,
verbose = 1,
use_numbers_solver = False,
use_numbers_solver = True,
max_damping_iterations = 10,
fix_x_star = False,
data_file = 'data.pkl',
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